(E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile

C25H17ClFN3O2 — CID 126324966

IUPAC(E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2cccc3ccccc23)ccc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C25H17ClFN3O2/c1-2-31-23-13-16(10-11-22(23)32-24-21(27)15-29-25(26)30-24)12-18(14-28)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,2H2,1H3/b18-12-
InChIKeyZVQCHARVTVWQJH-PDGQHHTCSA-N
MW445.88 g/mol
LogP6.68
Rot. Bonds6

About (E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile

(E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile (PubChem CID 126324966) has the molecular formula C25H17ClFN3O2 and a molecular weight of 445.88 g/mol. Its IUPAC name is (E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile
PubChem CID126324966
Molecular FormulaC25H17ClFN3O2
Molecular Weight445.88 g/mol
Exact Mass445.10
IUPAC Name(E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2cccc3ccccc23)ccc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C25H17ClFN3O2/c1-2-31-23-13-16(10-11-22(23)32-24-21(27)15-29-25(26)30-24)12-18(14-28)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,2H2,1H3/b18-12-
InChIKeyZVQCHARVTVWQJH-PDGQHHTCSA-N
XLogP6.68
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.88
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390
[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea
CID 91970110
(E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 126340131
(Z)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 18530722
3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 4610199
(Z)-3-(4-chlorophenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 6073171
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
CID 4573474
(5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126205062
[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 2349503

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of (E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile (CID 126324966) is (E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2cccc3ccccc23)ccc1Oc1nc(Cl)ncc1F.
What is the InChIKey of (E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is ZVQCHARVTVWQJH-PDGQHHTCSA-N. The full InChI is InChI=1S/C25H17ClFN3O2/c1-2-31-23-13-16(10-11-22(23)32-24-21(27)15-29-25(26)30-24)12-18(14-28)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,2H2,1H3/b18-12-.
What are the key properties of (E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile?
(E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 445.88 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 126324966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).